1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R,5R)-5-(2-chlorophenyl)-4-[5-(2-phenylethynyl)pyridin-3-yl]-1,3-oxazolidin-2-one

2.1.2 InChI

InChI=1S/C22H15ClN2O2/c23-19-9-5-4-8-18(19)21-20(25-22(26)27-21)17-12-16(13-24-14-17)11-10-15-6-2-1-3-7-15/h1-9,12-14,20-21H,(H,25,26)/t20-,21-/m1/s1

2.1.3 InChI Key

IAYVUQJOKDFLAL-NHCUHLMSSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C#CC2=CC(=CN=C2)C3C(OC(=O)N3)C4=CC=CC=C4Cl

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C#CC2=CC(=CN=C2)[C@@H]3[C@H](OC(=O)N3)C4=CC=CC=C4Cl

2.2 Other Identifiers

2.2.1 UNII

3I1803DK5Z

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Bms-984923

2. 1375752-78-5

3. 3i1803dk5z

4. Bms984923

5. Chembl4571075

6. (4r,5r)-5-(2-chlorophenyl)-4-(5-(phenylethynyl)pyridin-3-yl)oxazolidin-2-one

7. 2-oxazolidinone, 5-(2-chlorophenyl)-4-(5-(2-phenylethynyl)-3-pyridinyl)-, (4r,5r)-

8. (4r,5r)-5-(2-chlorophenyl)-4-[5-(2-phenylethynyl)pyridin-3-yl]-1,3-oxazolidin-2-one

9. Schembl4541143

10. Bdbm50536712

11. Akos040756698

12. Hy-122559

13. Cs-0087012

14. G17047

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₁₅ClN₂O₂
Molecular Weight	374.8 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	51.2
Heavy Atom Count	27
Formal Charge	0
Complexity	592
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

BMS-984923